1-{2-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]ethyl}imidazolidin-2-one

• ChemBase ID: 579771
• Molecular Formular: C23H38N4O4
• Molecular Mass: 434.57222
• Monoisotopic Mass: 434.28930572
• SMILES: C1(=O)N(CCN1)CCNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCNC2=O)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C23H38N4O4/c1-30-22-15-19(16-24-9-13-27-14-10-25-23(27)29)7-8-21(22)31-18-20(28)17-26-11-5-3-2-4-6-12-26/h7-8,15,20,24,28H,2-6,9-14,16-18H2,1H3,(H,25,29)
• InChIKey: FDJRVYZROWTGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-[({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]ethyl}imidazolidin-2-one
• Synonyms: 1-[2-({4-[3-(1-azocanyl)-2-hydroxypropoxy]-3-methoxybenzyl}amino)ethyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502735
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.990644
• LogD (pH = 7.4): -2.042238
• Log P: 1.3082097
• Molar Refractivity: 121.4527 cm^3
• Polarizability: 47.551785 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.21
• LOG S: -2.9
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 10